element(s): ['P'] AFLOW prototype label: A_oC8_64_f Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.3066', '3.400502', '1.377185', '0.90570471', '0.086509741'] model name: Sim_LAMMPS_Vashishta_BranicioRinoGan_2009_InP__SM_090647175366_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['P'] representative atom coordinates = [[0. 0.90570471 0.08650974]] spacegroup = 64 cell = [[3.3066, 0, 0], [0, 11.2441, 0], [0, 0, 4.5538]] ========================================= Step Time Energy fmax BFGS: 0 16:42:00 164.294240 42.5624 BFGS: 1 16:42:00 152.028598 37.7373 BFGS: 2 16:42:00 142.628207 34.5059 BFGS: 3 16:42:00 135.426313 31.8924 BFGS: 4 16:42:00 129.404772 30.0161 BFGS: 5 16:42:00 124.257455 28.3545 BFGS: 6 16:42:00 119.650966 26.9855 BFGS: 7 16:42:00 115.471882 25.7921 BFGS: 8 16:42:00 111.610161 24.7313 BFGS: 9 16:42:00 108.007855 23.7384 BFGS: 10 16:42:00 104.617918 22.8033 BFGS: 11 16:42:00 101.407536 21.9217 BFGS: 12 16:42:00 98.370268 21.1181 BFGS: 13 16:42:00 95.479700 20.3824 BFGS: 14 16:42:00 92.710786 19.6890 BFGS: 15 16:42:00 90.069876 19.0294 BFGS: 16 16:42:00 87.543711 18.4003 BFGS: 17 16:42:00 85.120557 17.7986 BFGS: 18 16:42:00 82.790458 17.2336 BFGS: 19 16:42:00 80.548531 16.6960 BFGS: 20 16:42:00 78.388520 16.1793 BFGS: 21 16:42:00 76.303781 15.6825 BFGS: 22 16:42:00 74.288956 15.2085 BFGS: 23 16:42:00 72.339509 14.7610 BFGS: 24 16:42:00 70.451518 14.3299 BFGS: 25 16:42:00 68.621559 13.9140 BFGS: 26 16:42:00 66.846614 13.5125 BFGS: 27 16:42:00 65.124000 13.1243 BFGS: 28 16:42:00 63.451318 12.7487 BFGS: 29 16:42:00 61.826404 12.3850 BFGS: 30 16:42:00 60.247300 12.0325 BFGS: 31 16:42:00 58.712218 11.6905 BFGS: 32 16:42:00 57.219367 11.3662 BFGS: 33 16:42:00 55.767100 11.0607 BFGS: 34 16:42:00 54.354548 10.7789 BFGS: 35 16:42:00 52.978102 10.5090 BFGS: 36 16:42:00 51.635728 10.2464 BFGS: 37 16:42:00 50.325941 9.9911 BFGS: 38 16:42:00 49.047445 9.7428 BFGS: 39 16:42:00 47.799090 9.5011 BFGS: 40 16:42:00 46.579842 9.2658 BFGS: 41 16:42:00 45.388762 9.0365 BFGS: 42 16:42:00 44.224991 8.8130 BFGS: 43 16:42:00 43.087742 8.5951 BFGS: 44 16:42:00 41.976053 8.3824 BFGS: 45 16:42:00 40.889379 8.1749 BFGS: 46 16:42:00 39.827213 7.9723 BFGS: 47 16:42:00 38.788964 7.7744 BFGS: 48 16:42:00 37.774076 7.5812 BFGS: 49 16:42:00 36.782023 7.3925 BFGS: 50 16:42:00 35.812309 7.2081 BFGS: 51 16:42:00 34.864459 7.0280 BFGS: 52 16:42:00 33.937809 6.8520 BFGS: 53 16:42:00 33.035600 6.6809 BFGS: 54 16:42:00 32.157055 6.5143 BFGS: 55 16:42:00 31.301441 6.3523 BFGS: 56 16:42:00 30.468068 6.1945 BFGS: 57 16:42:00 29.656281 6.0409 BFGS: 58 16:42:00 28.865458 5.8912 BFGS: 59 16:42:00 28.095010 5.7453 BFGS: 60 16:42:00 27.344373 5.6031 BFGS: 61 16:42:00 26.613011 5.4645 BFGS: 62 16:42:00 25.900411 5.3293 BFGS: 63 16:42:00 25.206083 5.1974 BFGS: 64 16:42:00 24.529556 5.0687 BFGS: 65 16:42:00 23.870379 4.9430 BFGS: 66 16:42:00 23.228118 4.8204 BFGS: 67 16:42:00 22.602357 4.7007 BFGS: 68 16:42:00 21.992695 4.5837 BFGS: 69 16:42:00 21.398746 4.4695 BFGS: 70 16:42:00 20.820136 4.3578 BFGS: 71 16:42:00 20.256506 4.2488 BFGS: 72 16:42:00 19.707509 4.1421 BFGS: 73 16:42:00 19.172808 4.0379 BFGS: 74 16:42:00 18.652080 3.9360 BFGS: 75 16:42:00 18.145009 3.8364 BFGS: 76 16:42:00 17.651291 3.7389 BFGS: 77 16:42:00 17.170631 3.6436 BFGS: 78 16:42:00 16.702744 3.5503 BFGS: 79 16:42:00 16.247351 3.4591 BFGS: 80 16:42:00 15.804183 3.3698 BFGS: 81 16:42:00 15.372979 3.2823 BFGS: 82 16:42:00 14.953484 3.1968 BFGS: 83 16:42:00 14.545452 3.1130 BFGS: 84 16:42:00 14.148643 3.0310 BFGS: 85 16:42:00 13.762823 2.9506 BFGS: 86 16:42:00 13.387763 2.8728 BFGS: 87 16:42:00 13.022771 2.8057 BFGS: 88 16:42:00 12.666790 2.7400 BFGS: 89 16:42:00 12.319660 2.6758 BFGS: 90 16:42:00 11.981225 2.6128 BFGS: 91 16:42:00 11.651334 2.5510 BFGS: 92 16:42:00 11.329843 2.4905 BFGS: 93 16:42:00 11.016611 2.4311 BFGS: 94 16:42:00 10.711499 2.3729 BFGS: 95 16:42:00 10.414169 2.3157 BFGS: 96 16:42:00 10.124768 2.2596 BFGS: 97 16:42:00 9.843134 2.2045 BFGS: 98 16:42:00 9.569102 2.1503 BFGS: 99 16:42:00 9.302517 2.0971 BFGS: 100 16:42:00 9.043226 2.0449 BFGS: 101 16:42:00 8.790589 1.9979 BFGS: 102 16:42:00 8.543346 1.9530 BFGS: 103 16:42:00 8.301311 1.9092 BFGS: 104 16:42:00 8.064361 1.8663 BFGS: 105 16:42:00 7.832385 1.8243 BFGS: 106 16:42:00 7.605279 1.7832 BFGS: 107 16:42:00 7.382942 1.7429 BFGS: 108 16:42:00 7.165284 1.7035 BFGS: 109 16:42:01 6.952214 1.6648 BFGS: 110 16:42:01 6.743648 1.6269 BFGS: 111 16:42:01 6.539505 1.5897 BFGS: 112 16:42:01 6.339708 1.5532 BFGS: 113 16:42:01 6.144181 1.5173 BFGS: 114 16:42:01 5.952853 1.4821 BFGS: 115 16:42:01 5.765653 1.4475 BFGS: 116 16:42:01 5.582513 1.4136 BFGS: 117 16:42:01 5.403368 1.3802 BFGS: 118 16:42:01 5.228155 1.3473 BFGS: 119 16:42:01 5.056810 1.3151 BFGS: 120 16:42:01 4.889273 1.2833 BFGS: 121 16:42:01 4.725487 1.2521 BFGS: 122 16:42:01 4.565393 1.2214 BFGS: 123 16:42:01 4.408935 1.1919 BFGS: 124 16:42:01 4.256059 1.1673 BFGS: 125 16:42:01 4.106711 1.1432 BFGS: 126 16:42:01 3.960840 1.1194 BFGS: 127 16:42:01 3.818395 1.0959 BFGS: 128 16:42:01 3.679325 1.0728 BFGS: 129 16:42:01 3.543582 1.0500 BFGS: 130 16:42:01 3.411119 1.0275 BFGS: 131 16:42:01 3.281888 1.0053 BFGS: 132 16:42:01 3.155844 0.9835 BFGS: 133 16:42:01 3.032942 0.9620 BFGS: 134 16:42:01 2.913138 0.9407 BFGS: 135 16:42:01 2.796390 0.9197 BFGS: 136 16:42:01 2.682654 0.8991 BFGS: 137 16:42:01 2.571889 0.8787 BFGS: 138 16:42:01 2.464056 0.8585 BFGS: 139 16:42:01 2.359113 0.8387 BFGS: 140 16:42:01 2.257021 0.8190 BFGS: 141 16:42:01 2.157743 0.7997 BFGS: 142 16:42:01 2.061240 0.7806 BFGS: 143 16:42:01 1.967475 0.7617 BFGS: 144 16:42:01 1.876412 0.7431 BFGS: 145 16:42:01 1.788014 0.7247 BFGS: 146 16:42:01 1.702246 0.7065 BFGS: 147 16:42:01 1.619073 0.6886 BFGS: 148 16:42:01 1.538462 0.6709 BFGS: 149 16:42:01 1.460378 0.6534 BFGS: 150 16:42:01 1.384789 0.6361 BFGS: 151 16:42:01 1.311660 0.6190 BFGS: 152 16:42:01 1.240961 0.6021 BFGS: 153 16:42:01 1.172660 0.5854 BFGS: 154 16:42:01 1.106724 0.5690 BFGS: 155 16:42:01 1.043124 0.5527 BFGS: 156 16:42:01 0.981828 0.5366 BFGS: 157 16:42:01 0.922808 0.5207 BFGS: 158 16:42:01 0.866031 0.5050 BFGS: 159 16:42:01 0.811471 0.4894 BFGS: 160 16:42:01 0.759097 0.4740 BFGS: 161 16:42:01 0.708880 0.4589 BFGS: 162 16:42:01 0.660793 0.4438 BFGS: 163 16:42:01 0.614808 0.4290 BFGS: 164 16:42:01 0.570896 0.4143 BFGS: 165 16:42:01 0.529029 0.3998 BFGS: 166 16:42:01 0.489181 0.3854 BFGS: 167 16:42:01 0.451325 0.3712 BFGS: 168 16:42:01 0.415431 0.3572 BFGS: 169 16:42:01 0.381465 0.3433 BFGS: 170 16:42:01 0.349407 0.3296 BFGS: 171 16:42:01 0.319229 0.3160 BFGS: 172 16:42:01 0.290902 0.3026 BFGS: 173 16:42:01 0.264362 0.2893 BFGS: 174 16:42:01 0.239365 0.2761 BFGS: 175 16:42:01 0.215847 0.2631 BFGS: 176 16:42:01 0.193785 0.2502 BFGS: 177 16:42:01 0.173155 0.2374 BFGS: 178 16:42:01 0.153932 0.2247 BFGS: 179 16:42:01 0.136093 0.2122 BFGS: 180 16:42:01 0.119614 0.1998 BFGS: 181 16:42:01 0.104471 0.1875 BFGS: 182 16:42:01 0.090638 0.1753 BFGS: 183 16:42:01 0.078090 0.1633 BFGS: 184 16:42:01 0.066801 0.1513 BFGS: 185 16:42:01 0.056746 0.1395 BFGS: 186 16:42:01 0.047862 0.1278 BFGS: 187 16:42:01 0.039854 0.1161 BFGS: 188 16:42:01 0.032644 0.1046 BFGS: 189 16:42:01 0.026217 0.0932 BFGS: 190 16:42:01 0.020559 0.0819 BFGS: 191 16:42:01 0.015656 0.0707 BFGS: 192 16:42:01 0.011492 0.0596 BFGS: 193 16:42:01 0.008052 0.0486 BFGS: 194 16:42:01 0.005320 0.0378 BFGS: 195 16:42:01 0.003276 0.0354 BFGS: 196 16:42:01 0.001891 0.0341 BFGS: 197 16:42:01 0.000915 0.0238 BFGS: 198 16:42:01 0.000291 0.0134 BFGS: 199 16:42:01 0.000015 0.0031 BFGS: 200 16:42:01 0.000000 0.0000 BFGS: 201 16:42:01 -0.000000 0.0000 BFGS: 202 16:42:01 -0.000000 0.0000 Minimization converged after 202 steps. Maximum force component: 9.945361003199355e-14 eV/Angstrom Maximum stress component: 1.3368216181649332e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[1.71575155e-34 8.63172413e-01 9.98380080e-01] [1.26870806e-34 6.36827587e-01 4.98380080e-01] [0.00000000e+00 3.63172413e-01 5.01619920e-01] [0.00000000e+00 1.36827587e-01 1.61991990e-03] [5.00000000e-01 3.63172413e-01 9.98380080e-01] [5.00000000e-01 1.36827587e-01 4.98380080e-01] [5.00000000e-01 8.63172413e-01 5.01619920e-01] [5.00000000e-01 6.36827587e-01 1.61991990e-03]] cellpar = Cell([[6.390119029694606, -2.5945301948044376e-31, 0.0], [-9.47385590792989e-31, 23.133687313511402, 0.0], [0.0, 0.0, 10.223329048739934]]) forces = [[-7.19677125e-95 1.75733996e-63 9.94536100e-14] [-3.59838562e-95 8.78669980e-64 9.94536100e-14] [-7.19677125e-95 1.75733996e-63 -9.94536100e-14] [-3.59838562e-95 8.78669980e-64 -9.94536100e-14] [ 7.19677125e-95 -1.75733996e-63 9.94536100e-14] [ 3.59838562e-95 -8.78669980e-64 9.94536100e-14] [ 7.19677125e-95 -1.75733996e-63 -9.94536100e-14] [ 3.59838562e-95 -8.78669980e-64 -9.94536100e-14]] stress = [-5.29118771e-16 -1.77479008e-78 -1.33682162e-15 0.00000000e+00 0.00000000e+00 -2.16688111e-47] energy per atom = -2.220446049250313e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0